1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide

C27H28F3N7O2 — CID 163215267

IUPAC1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCN(C)CC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-16-3-5-20(12-22(16)27(28,29)30)32-24(38)15-37-14-19(13-31-37)18-4-6-21-23(11-18)34-35-25(21)33-26(39)17-7-9-36(2)10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,32,38)(H2,33,34,35,39)
InChIKeyVEINIBDTXYEGCY-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.67
Rot. Bonds6

About 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide

1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide (PubChem CID 163215267) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide
PubChem CID163215267
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCN(C)CC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-16-3-5-20(12-22(16)27(28,29)30)32-24(38)15-37-14-19(13-31-37)18-4-6-21-23(11-18)34-35-25(21)33-26(39)17-7-9-36(2)10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,32,38)(H2,33,34,35,39)
InChIKeyVEINIBDTXYEGCY-UHFFFAOYSA-N
XLogP4.67
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide (CID 163215267) is 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCN(C)CC5)n[nH]c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide?
The InChIKey is VEINIBDTXYEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16-3-5-20(12-22(16)27(28,29)30)32-24(38)15-37-14-19(13-31-37)18-4-6-21-23(11-18)34-35-25(21)33-26(39)17-7-9-36(2)10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,32,38)(H2,33,34,35,39).
What are the key properties of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide?
1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 163215267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).